Np mrd loader

Showing NP-Card for (2s)-7-phenylhepta-4,6-diyn-2-ol (NP0214301)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-05 13:33:48 UTC
Updated at2022-09-05 13:33:48 UTC
NP-MRD IDNP0214301
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-7-phenylhepta-4,6-diyn-2-ol
Description(S)-7-Phenyl-4,6-heptadiyne-2-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (2s)-7-phenylhepta-4,6-diyn-2-ol is found in Bidens pilosa. Based on a literature review very few articles have been published on (S)-7-Phenyl-4,6-heptadiyne-2-ol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0214301 ((2s)-7-phenylhepta-4,6-diyn-2-ol)


  Mrv1652309052215332D          

 14 14  0  0  1  0            999 V2000
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for NP0214301 ((2s)-7-phenylhepta-4,6-diyn-2-ol)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    5.7300    0.2916   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    0.2798    0.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8350   -0.9021    0.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    0.4320   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    0.4092   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    0.3816   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    0.3433   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    0.2999   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    0.2311    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    0.0522    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132   -0.0089    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820    0.1073    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    0.2859   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.3447   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    0.7197    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -0.7634   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022    0.8812   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.1519    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -1.6207    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.3591   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    1.3992   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -0.0367    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3868   -0.1503    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9669    0.0624    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027    0.3768   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    0.4881   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  3 19  1  0
  4 20  1  0
  4 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

3D SDF for NP0214301 ((2s)-7-phenylhepta-4,6-diyn-2-ol)


  Mrv1652309052215332D          

 14 14  0  0  1  0            999 V2000
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)CC#CC#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-12,14H,8H2,1H3/t12-/m0/s1

> <INCHI_KEY>
QUBDTHLFIKDCBG-LBPRGKRZSA-N

> <FORMULA>
C13H12O

> <MOLECULAR_WEIGHT>
184.238

> <EXACT_MASS>
184.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.98627872445337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7-phenylhepta-4,6-diyn-2-ol

> <JCHEM_LOGP>
2.8588202676666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.41151309056684

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1814041741860644

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.24300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-phenylhepta-4,6-diyn-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0214301 ((2s)-7-phenylhepta-4,6-diyn-2-ol)

Download
PDB for NP0214301 ((2s)-7-phenylhepta-4,6-diyn-2-ol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

Download
3D PDB for NP0214301 ((2s)-7-phenylhepta-4,6-diyn-2-ol)
Download
SMILES for NP0214301 ((2s)-7-phenylhepta-4,6-diyn-2-ol)
C[C@H](O)CC#CC#CC1=CC=CC=C1
Download
INCHI for NP0214301 ((2s)-7-phenylhepta-4,6-diyn-2-ol)
InChI=1S/C13H12O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-12,14H,8H2,1H3/t12-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC13H12O
Average Mass184.2380 Da
Monoisotopic Mass184.08882 Da
IUPAC Name(2S)-7-phenylhepta-4,6-diyn-2-ol
Traditional Name(2S)-7-phenylhepta-4,6-diyn-2-ol
CAS Registry NumberNot Available
SMILES
C[C@H](O)CC#CC#CC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H12O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-12,14H,8H2,1H3/t12-/m0/s1
InChI KeyQUBDTHLFIKDCBG-LBPRGKRZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bidens pilosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.86ChemAxon
pKa (Strongest Acidic)16.41ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.24 m³·mol⁻¹ChemAxon
Polarizability21.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74101246  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101395939  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]